N-{1-azabicyclo[2.2.2]octan-3-yl}-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 787191
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H19ClN4O3/c18-12-5-13(8-19-7-12)24-10-14-6-15(21-25-14)17(23)20-16-9-22-3-1-11(16)2-4-22/h5-8,11,16H,1-4,9-10H2,(H,20,23)
• InChIKey: QGTRMSORJKQQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-5-{[(5-chloropyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9818807
• LogD (pH = 7.4): 0.6712241
• Log P: 1.0467821
• 摩尔折射率: 92.6746 cm^3
• 极化性: 35.31064 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.85
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5